4-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

• ChemBase ID: 235566
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: N1(c2c(NC(=O)C1)cccn2)C
• Canonical SMILES: CN1CC(=O)Nc2c1nccc2
• InChI: InChI=1S/C8H9N3O/c1-11-5-7(12)10-6-3-2-4-9-8(6)11/h2-4H,5H2,1H3,(H,10,12)
• InChIKey: YTUGQJYIJAAQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• IUPAC Traditional name: 4-methyl-1H,3H-pyrido[2,3-b]pyrazin-2-one
• Synonyms: 4-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

Database IDs

• MDL Number: MFCD08062792
• PubChem SID: 164291476
• PubChem CID: 55252765

CALCULATED PROPERTIES

• Acid pKa: 11.979065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.003045322
• LogD (pH = 7.4): 0.38848025
• Log P: 0.39711416
• Molar Refractivity: 46.9471 cm^3
• Polarizability: 16.580265 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%